It is with excitement that I update this almost four-years-old post now. After so many years of working in computational electronics, I have finally seen all the things that I was expecting to be realised, and I expect even more to come mainly related to accelerated materials discovery and big databases.
I provide here, a list of the software (mostly open source) that I use to find all the intriguing things that a life of a scientist has. This list is mainly about electronic devices (solid state physics) from first principles, but that is not the only field where DFT has expanded it roots. There are plenty of chemistry software out there that have recently expanded their capabilities beyond anything we’ve seen in the past.
Electronic structure calculations:
- Quantum espresso
First principles electronic strcutre and/or transport and other phenomena:
- QuantumWise (DFT+current)
- NanoTCAD ViDES (Devices)
- kwant (transport, Quantum Hall effect and many others)